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PubMed code 2871191

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Folylpolyglutamate synthase, mitochondrial


(Mus musculus)		BDBM50011885
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-am...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H23N9O3/c20-7-1-2-13(18(30)31)26-17(29)10-3-5-11(6-4-10)23-8-12-9-24-16-14(25-12)15(21)27-19(22)28-16/h3-6,9,13,23H,1-2,7-8,20H2,(H,26,29)(H,30,31)(H4,21,22,24,27,28)
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 150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit Folyl-polyglutamate synthase from mouse liver

J Med Chem 29: 655-60 (1986)


BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Mus musculus)		BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r|
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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 1.76E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit Folyl-polyglutamate synthase from mouse liver

J Med Chem 29: 655-60 (1986)


BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Mus musculus)		BDBM50011886
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)
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 2.04E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit Folyl-polyglutamate synthase from mouse liver

J Med Chem 29: 655-60 (1986)


BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
Folylpolyglutamate synthase, mitochondrial


(Mus musculus)		BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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 1.66E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit Folyl-polyglutamate synthase from mouse liver

J Med Chem 29: 655-60 (1986)


BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r|
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells

J Med Chem 29: 655-60 (1986)


BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells

J Med Chem 29: 655-60 (1986)


BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50019388
PNG
(6-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCCN)C(O)=O
Show InChI InChI=1S/C21H27N9O3/c1-30(11-13-10-25-18-16(26-13)17(23)28-21(24)29-18)14-7-5-12(6-8-14)19(31)27-15(20(32)33)4-2-3-9-22/h5-8,10,15H,2-4,9,11,22H2,1H3,(H,27,31)(H,32,33)(H4,23,24,25,28,29)
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n/an/a 65n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells

J Med Chem 29: 655-60 (1986)


BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50011885
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-am...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(O)=O
Show InChI InChI=1S/C19H23N9O3/c20-7-1-2-13(18(30)31)26-17(29)10-3-5-11(6-4-10)23-8-12-9-24-16-14(25-12)15(21)27-19(22)28-16/h3-6,9,13,23H,1-2,7-8,20H2,(H,26,29)(H,30,31)(H4,21,22,24,27,28)
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n/an/a 72n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells

J Med Chem 29: 655-60 (1986)


BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50019387
PNG
(4-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCN)C(O)=O
Show InChI InChI=1S/C19H23N9O3/c1-28(9-11-8-23-16-14(24-11)15(21)26-19(22)27-16)12-4-2-10(3-5-12)17(29)25-13(6-7-20)18(30)31/h2-5,8,13H,6-7,9,20H2,1H3,(H,25,29)(H,30,31)(H4,21,22,23,26,27)
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n/an/a 120n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells

J Med Chem 29: 655-60 (1986)


BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50011886
PNG
(5-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCCN)C(O)=O
Show InChI InChI=1S/C20H25N9O3/c1-29(10-12-9-24-17-15(25-12)16(22)27-20(23)28-17)13-6-4-11(5-7-13)18(30)26-14(19(31)32)3-2-8-21/h4-7,9,14H,2-3,8,10,21H2,1H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)
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n/an/a 160n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells

J Med Chem 29: 655-60 (1986)


BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50019386
PNG
(3-Amino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-me...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CN)C(O)=O
Show InChI InChI=1S/C18H21N9O3/c1-27(8-10-7-22-15-13(23-10)14(20)25-18(21)26-15)11-4-2-9(3-5-11)16(28)24-12(6-19)17(29)30/h2-5,7,12H,6,8,19H2,1H3,(H,24,28)(H,29,30)(H4,20,21,22,25,26)
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n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells

J Med Chem 29: 655-60 (1986)


BindingDB Entry DOI: 10.7270/Q2RR1ZTR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%